4-(2-methylpropyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C15H20N2OS — CID 657921

IUPAC4-(2-methylpropyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCSC1=C(C#N)C(CC(C)C)C2=C(CCCC2=O)N1
InChIInChI=1S/C15H20N2OS/c1-9(2)7-10-11(8-16)15(19-3)17-12-5-4-6-13(18)14(10)12/h9-10,17H,4-7H2,1-3H3
InChIKeyRINXBNZAFMQYHM-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.36
Rot. Bonds3

About 4-(2-methylpropyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

4-(2-methylpropyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 657921) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID657921
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name4-(2-methylpropyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCSC1=C(C#N)C(CC(C)C)C2=C(CCCC2=O)N1
InChIInChI=1S/C15H20N2OS/c1-9(2)7-10-11(8-16)15(19-3)17-12-5-4-6-13(18)14(10)12/h9-10,17H,4-7H2,1-3H3
InChIKeyRINXBNZAFMQYHM-UHFFFAOYSA-N
XLogP3.36
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-(2-methylpropyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 657921) is 4-(2-methylpropyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2-methylpropyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(2-methylpropyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CSC1=C(C#N)C(CC(C)C)C2=C(CCCC2=O)N1.
What is the InChIKey of 4-(2-methylpropyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is RINXBNZAFMQYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-9(2)7-10-11(8-16)15(19-3)17-12-5-4-6-13(18)14(10)12/h9-10,17H,4-7H2,1-3H3.
What are the key properties of 4-(2-methylpropyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
4-(2-methylpropyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 276.40 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-methylsulfanyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 657921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).